Ab initio Calculations of the Lowest 1Σg+ States of the Na2 Dimer

被引：0

作者：

Adamson, S. O. ^{[1
]}

Kharlampidi, D. D. ^{[2
]}

Nabiev, Sh Sh ^{[3
]}

Golubkov, G., V ^{[1
,3
]}

Dyakov, Yu A. ^{[1
,4
]}

Golubkov, M. G. ^{[1
]}

机构：

[1] Russian Acad Sci, Semenov Fed Res Ctr Chem Phys, Moscow 119991, Russia

[2] Moscow State Pedag Univ, Inst Biol & Chem, Dept Gen Chem, Moscow 119435, Russia

[3] Natl Res Ctr, Kurchatov Inst, Moscow 123182, Russia

[4] Acad Sinica, Taipei 11529, Taiwan

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2020年 / 14卷 / 02期

关键词：

sodium dimer; excited electronic states; adiabatic approach; matrix elements of non-adiabatic coupling; nonempirical pseudopotential; DOUBLE-RESONANCE SPECTROSCOPY; TRANSITION DIPOLE-MOMENTS; CORE-VALENCE CORRELATION; POTENTIAL-ENERGY CURVES; 1-SIGMA-G+ SHELF STATE; EXCITED-STATES; PSEUDOPOTENTIAL CALCULATIONS; CHEMICAL PHYSICS; RYDBERG STATES; ALKALI DIMERS;

D O I：

10.1134/S1990793120020165

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The ground and 10 lowest excited adiabatic electronic states of the Na-2 dimer are calculated using the pseudopotential method. The use of the basis [7s6p5d4f] of atomic orbitals makes it possible to extend the range of available internuclear distances up to 1.7-50 angstrom. It is found that the theoretical values of the T-e and D-e constants are in a good agreement with the experimental ones. Herein you will find the sample calculations of the radial non-adiabatic coupling matrix elements enable to transform the basis of the adiabatic states to quasidiabatic one. It is found also that the Le Roy modified radius scales down the left boundary of an asymptotic range for the electronic state with the (3s + 5p) dissociation limit and for the higher states.

引用

页码：235 / 242

页数：8

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